4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one

C13H12N2OS — CID 135449565

IUPAC4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(S/C=C/c2ccccc2)n1
InChIInChI=1S/C13H12N2OS/c1-10-9-12(16)15-13(14-10)17-8-7-11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16)/b8-7+
InChIKeyFDEIXCIVOCVFTJ-BQYQJAHWSA-N
MW244.32 g/mol
LogP2.84
Rot. Bonds3

About 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135449565) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135449565
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(S/C=C/c2ccccc2)n1
InChIInChI=1S/C13H12N2OS/c1-10-9-12(16)15-13(14-10)17-8-7-11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16)/b8-7+
InChIKeyFDEIXCIVOCVFTJ-BQYQJAHWSA-N
XLogP2.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one (CID 135449565) is 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(S/C=C/c2ccccc2)n1.
What is the InChIKey of 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is FDEIXCIVOCVFTJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-10-9-12(16)15-13(14-10)17-8-7-11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16)/b8-7+.
What are the key properties of 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 244.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-2-phenylethenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135449565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).